MMsINC Database Search


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MMsINC code: MMs01008918

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2c(cccc2C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-11-12-19(23-13-14)25-21(17-9-4-5-10-18(17)22(25)26)24-20-15(2)7-6-8-16(20)3/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.891 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.37734	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.0961863	Sterimol/B1: 2.5003	Sterimol/B2: 3.38992	Sterimol/B3: 5.18131
Sterimol/B4: 7.94803	Sterimol/L: 14.6446

Surface and Volume Properties
Accessible surface: 552.605	Positive charged surface: 333.23	Negative charged surface: 219.376	Volume: 339.25
Hydrophobic surface: 491.936	Hydrophilic surface: 60.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.